(3S,4S)-4-cyclopropyl-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 711879
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3C)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C18H21N5O3/c1-11-19-20-21-23(11)8-12-2-4-14(5-3-12)17(24)22-9-15(13-6-7-13)16(10-22)18(25)26/h2-5,13,15-16H,6-10H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: AKDUBWVWVLICAS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0567994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.53952515
• LogD (pH = 7.4): -2.2100766
• Log P: 0.9155261
• 摩尔折射率: 106.9056 cm^3
• 极化性: 35.211372 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.75
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5